Try beta.chemspider
1-(2,3-Dihydro-1H-inden-2-yl)-4-(2,5-dimethylphenyl)piperazine
Cc1ccc(c(c1)N2CCN(CC2)C3Cc4ccccc4C3)C
InChI=1S/C21H26N2/c1-16-7-8-17(2)21(13-16)23-11-9-22(10-12-23)20-14-18-5-3-4-6-19(18)15-20/h3-8,13,20H,9-12,14-15H2,1-2H3
UGFPJTWZCPQGJN-UHFFFAOYSA-N
CSID:3638125, http://www.chemspider.com/Chemical-Structure.3638125.html (accessed 10:35, Jun 17, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.70 (Adapted Stein & Brown method) Melting Pt (deg C): 165.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-007 (Modified Grain method) Subcooled liquid VP: 4.08E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.594 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8601 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.928E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -7.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4098 Biowin2 (Non-Linear Model) : 0.0299 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7129 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5555 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2488 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4094 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000544 Pa (4.08E-006 mm Hg) Log Koa (Koawin est ): 12.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00551 Octanol/air (Koa) model: 0.355 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.166 Mackay model : 0.306 Octanol/air (Koa) model: 0.966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 327.9479 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.483 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.236 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.522E+005 Log Koc: 5.183 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.123 (BCF = 1328) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 1.58E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.487E+005 hours (2.703E+004 days) Half-Life from Model Lake : 7.077E+006 hours (2.949E+005 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.002 0.783 1000 Water 3.43 4.32e+003 1000 Soil 81 8.64e+003 1000 Sediment 15.6 3.89e+004 0 Persistence Time: 7.78e+003 hr
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